MMsINC Database Search


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MMsINC code: MMs02519974

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

Oc1c2c3c(C(C)C(=O)C(=O)c3c(c1)C)c(cc2C)C=C(C)C

InChI:

InChI=1/C20H20O3/c1-9(2)6-13-7-10(3)15-14(21)8-11(4)16-18(15)17(13)12(5)19(22)20(16)23/h6-8,12,21H,1-5H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.096 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -6.62804	SlogP: 4.45434	Reactive groups: 0

Topological Properties
Globularity: 0.0715016	Sterimol/B1: 1.969	Sterimol/B2: 2.99503	Sterimol/B3: 3.58711
Sterimol/B4: 9.10551	Sterimol/L: 14.3091

Surface and Volume Properties
Accessible surface: 519.854	Positive charged surface: 302.371	Negative charged surface: 208.74	Volume: 303.125
Hydrophobic surface: 396.006	Hydrophilic surface: 123.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.